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Fidrisertib

CAT: 0804-HY-117887-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-117887-01Size:5 mg
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Description
Fidrisertib (BLU-782) is the orally active inhibitor for activin receptor-like kinase 2 (ALK2) that inhibits ALK2R206H, ALK2, ALK1, ALK6, ALK3, ALK4, TGFβR2 and ALK5 with IC50s of 0.2, 0.6, 3, 24, 45, 65, 67 and 155 nM, respectively[1][2].
CAS Number
2141955-96-4
Product Name Alternative
BLU-782; IPN-60130; ALK2-IN-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
TGF-β Receptor
Type
Reference compound
Related Pathways
TGF-beta/Smad
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ALK2-IN-1.html
Purity
98.17
Solubility
DMSO : 4.17 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(N1CCN(C2=CC=NN3C2=CC(C4=NC=C(C5(OCC)CCN(C(C)C)CC5)C=C4)=C3)CC1)O[C@H]6COCC6
Molecular Formula
C31H42N6O4
Molecular Weight
562.70
Precautions
H302, H315, H319, H335
References & Citations
[1]Natasja Brooijmans, et al. Inhibitors of activin receptor-like kinase. WO2017181117A1.|[2]Davis AJ, et al., . An ALK2 inhibitor, BLU-782, prevents heterotopic ossification in a mouse model of fibrodysplasia ossificans progressiva. Sci Transl Med. 2024 May 29;16 (749) :eabp8334.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
ACVR2A; ALK1; ALK2; ALK4; ALK5; ALK6; TGFβR2

Chemical Information

Fidrisertib
CAS Number2141955-96-4
PubChem CID132026427
IUPAC Name[(3R)-oxolan-3-yl] 4-[6-[5-(4-ethoxy-1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
Molecular FormulaC31H42N6O4
Molecular Weight562.7
XLogP2.7
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity862
SMILES
CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)O[C@@H]6CCOC6
InChI
InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1
InChIKey
SWVYYNLRVIYURK-AREMUKBSSA-N
Chemical Structure
2D Structure
2D structure of Fidrisertib
CAS: 2141955-96-4
CID: 132026427
Formula: C31H42N6O4
MW: 562.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.7
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass562.32675384
Monoisotopic Mass562.32675384
Topological Polar Surface Area84.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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